[Pw_forum] Problem with restart mode of calculation (Paolo Giannozzi)
Yes, I have set it up thereafter. But it still doesn`t work -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140714/dad3e27d/attachment.html
[Pw_forum] Problem with restart mode of calculation
Dear QE user I`m trying to calculate using max_second mode to control time of calculation. After the time limit is reached, the process was stoped while SCF has not been completed. when I try to restart the process, the calculation is not started from the last calculation but it`s start again from the beginning. Anyone can help my problem??? -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140713/50c9b49c/attachment.html
[Pw_forum] Error during vc-relax, Error in routine stres_hub (1)
Based on the result, the convergence has been achieved. I have tried anything ways such as varying parameter, but the error message is appears again. I have done vc-relax using ultrasoft PP previously, and there no problem about that, but I don`t know why is not success for PAW. What must I do?? Please Help Any advice is greatly appreciated!!! Thank you Ganjar Kurniawan -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140318/eac2a899/attachment.html
[Pw_forum] Error during vc-relax, Error in routine stres_hub (1)
Dear QE users I apologize for reposting I Have done the vc-relax calculation. but the calculation is stoped and it say %% Error in routine stres_hub (1): non-symmetric stress contribution %% stopping ... according to the message it is relate with the stress what wrong with my input??? why it is happen?? Best Regard Ganjar Kurniawan S Bandung Institute of Technology -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140311/3c96c6e8/attachment.html -- next part -- A non-text attachment was scrubbed... Name: vc-relax4.in Type: application/octet-stream Size: 2932 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140311/3c96c6e8/attachment.obj -- next part -- A non-text attachment was scrubbed... Name: vc-relax4.out Type: application/octet-stream Size: 43141 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140311/3c96c6e8/attachment-0001.obj
[Pw_forum] Error during vc-relax, Error in routine stres_hub (1)
Dear QE users I Have done the vc-relax calculation. but the calculation is stoped and it say %% Error in routine stres_hub (1): non-symmetric stress contribution %% stopping ... according to the message it is relate with the stress what wrong with my input??? why it is happen?? Best Regard Ganjar Kurniawan S Bandung Institute of Technology -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140311/b888b5b7/attachment.html
[Pw_forum] th calculation is not convergence using PAW [please help]!!!
Dear QE users This is the first time I use the PAW pseudopotential. I have calculated the system using the PAW pseudopotential, but the convergence is very hard to achieve. I treat the system as insulator (according to the experiment) and I have tried to vary the mixing beta value from 0.7 until 0.2 (the latest which I give with the difference is 0.1 gradually) but the latest result become worst than the before. The question is whats wrong with my input?? how about the value of ecutrho I have given?? What I must to do?? input and output file are attached I hope your advice please.. Thank you Best Regard Ganjar Kurniawan -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140304/a4129764/attachment.html -- next part -- A non-text attachment was scrubbed... Name: vc-relax3.in Type: application/octet-stream Size: 2997 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140304/a4129764/attachment.obj -- next part -- A non-text attachment was scrubbed... Name: vc-relax3.out Type: application/octet-stream Size: 93350 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140304/a4129764/attachment-0001.obj
[Pw_forum] convergence is hard to achieve using PAW
Dear QE users This is the first time I use the PAW pseudopotential. I have calculated the system using the PAW pseudopotential, but the convergence is very hard to achieve. I treat the system as insulator (according to the experiment) and I have tried to vary the mixing beta value from 0.7 until 0.2 (the latest which I give with the difference is 0.1 gradually) but the latest result become worst than the before. The question is whats wrong with my input?? how about the value of ecutrho I have given?? What I must to do?? input and output file are attached I hope your advice please.. Thank you Best Regard Ganjar Kurniawan Bandung Institute of Technology -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140304/c125d523/attachment.html -- next part -- A non-text attachment was scrubbed... Name: vc-relax3.in Type: application/octet-stream Size: 2997 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140304/c125d523/attachment.obj -- next part -- A non-text attachment was scrubbed... Name: vc-relax3.out Type: application/octet-stream Size: 93350 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140304/c125d523/attachment-0001.obj
[Pw_forum] different PP give different result. why???
Dear QE users I am trying to compare the calculation of the Lithium bulk system which has BCC structure with lattice constant is 6.597 bohr using different pseudopotential between Li.pbe-s-rrkjus_psl.0.2.1.UPF and Li.pw91-n-van.UPF. the calculation give the different results of total energy are -14.82521305 Ry and -1.82426227 Ry respectively... The question is why this is happen??? anyone can to explain it??? any response very appreciated Best regard Ganjar Kurniawan S -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140205/cdaf8e20/attachment.html -- next part -- A non-text attachment was scrubbed... Name: lidoang_vcrelax.out Type: application/octet-stream Size: 40355 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140205/cdaf8e20/attachment.obj -- next part -- A non-text attachment was scrubbed... Name: lidoang_vcrelax2.out Type: application/octet-stream Size: 41601 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140205/cdaf8e20/attachment-0001.obj -- next part -- A non-text attachment was scrubbed... Name: lidoang.in Type: application/octet-stream Size: 1657 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140205/cdaf8e20/attachment-0002.obj
[Pw_forum] different PP gives different result, why???
Dear QE I am trying to compare the calculation of the Lithium bulk system which has BCC structure with lattice constant is 6.597 bohr using different pseudopotential between Li.pbe-s-rrkjus_psl.0.2.1.UPF and Li.pw91-n-van.UPF. the result give different of total energy are -14.82521305 Ry and -1.82426227 Ry respectively... The question is why this is happen??? anyone can to explain it??? the response very appreciated Best regard Ganjar Kurniawan S -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140205/404aae3b/attachment.html -- next part -- A non-text attachment was scrubbed... Name: lidoang.in Type: application/octet-stream Size: 1657 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140205/404aae3b/attachment.obj -- next part -- A non-text attachment was scrubbed... Name: lidoang_vcrelax.out Type: application/octet-stream Size: 40355 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140205/404aae3b/attachment-0001.obj -- next part -- A non-text attachment was scrubbed... Name: lidoang_vcrelax2.out Type: application/octet-stream Size: 41601 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140205/404aae3b/attachment-0002.obj
[Pw_forum] Getting value of mixing_beta
Dear QE users I have doing vc-relax process of my system, when SCF process, the calculation is not converge after all. I think the problem is on the mixing-beta value.? (input and output file are attached) my question is how to get the suitable value of mixing_beta for mine or any system without doing try and error calculation??? any response is greatly appreciated Ganjar Kurniawan -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140131/28633e54/attachment.html -- next part -- A non-text attachment was scrubbed... Name: vc-relax2.in Type: application/octet-stream Size: 2956 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140131/28633e54/attachment.obj -- next part -- A non-text attachment was scrubbed... Name: vc-relax2.out Type: application/octet-stream Size: 49759 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140131/28633e54/attachment-0001.obj
[Pw_forum] how to get the suitable value of mixing_beta
Dear QE users I have do vc-relax process of my system, when SCF process, the calculation is not converge after all. I think the problem is on the mixing-beta value.? (input and output file are attached) my question is how to get the suitable value of mixing_beta for mine or any system without doing try and error calculation??? any response is greatly appreciated Ganjar Kurniawan Energy and Environment Material Laboratory Bandung Institute of Technology -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140130/ee591664/attachment.html -- next part -- A non-text attachment was scrubbed... Name: vc-relax2.in Type: application/octet-stream Size: 2956 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140130/ee591664/attachment.obj -- next part -- A non-text attachment was scrubbed... Name: vc-relax2.out Type: application/octet-stream Size: 49759 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140130/ee591664/attachment-0001.obj
[Pw_forum] need peudopotential file
Dear espresso user I need the same of pseudopotential file for material Li, Mn, O, Si, Fe, Mg with pw91 or pbe (not both), ultrasoft, nonlinear core corection, non / scalar relativistic. I have tried to find them in http://www.quantum-espresso.org/pseudopotentials/# with the same criteria precisely, but I didn`t find. Any have the pseudopotential file that I need??? your help is very appreciated Thanks Ganjar Kurniawan S -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140121/1430b0ba/attachment.html
[Pw_forum] convergence is not achieved, please help!!!
Thanks for the suggestions. I have checked the structure using Xcrysden and then compared with the literature. I find that there is no problem with the structure, so I`m sure that the it is right. About the parameter of pseudopotential, Prevously I have calculate LiFeSiO4 with the same parameters that I use here and the calculation is succesfull. But I dont know why for this case is not. On Friday, 29 November 2013 4:46 PM, Vikan Manmathan wrote: Dear Ganjar Kurniawan, Read the input structure first. http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#id3119661 Try to visualize the structure before running the calculations, using some graphical software like Xcrysden. On Fri, Nov 29, 2013 at 1:37 PM, Axel Kohlmeyer wrote: On Fri, Nov 29, 2013 at 8:20 AM, Ganjar Kurniawan wrote: >> Dear QE user... >> I`m trying to optimize geometry of Li2FeSiO4 structure using 'relax', but >> the result said that the " convergence NOT achieved after 100 iterations: >> stopping ". I have used the atomic position from the literature. >> here it is the input that i use > >hmm... you seem to be using norm-conserving pseudopotentials, but use >wavefunction/density cutoff values that are commonly used for >ultra-soft pseudo-potentials. is there are specific reason for this? > >axel. > > > >> &CONTROL >> ?calculation = 'relax', >> ?restart_mode = 'from_scratch', >> ?nstep = 50 >> ?outdir = '/home/ganjar/Li2FeSiO4/pmn21/normal/relax' >> ?pseudo_dir = '/share/apps/espresso-5.0.2/pseudo', >> ?prefix='files_lar' >> ?tprnfor = .true. >> ?tstress = .true. >> ?etot_conv_thr = 1.0D-4, forc_conv_thr = 1.0D-2 >> / >> &SYSTEM >> ibrav=0, a = 6.3219, b = 5.3935, c = 4.9939, cosAB = 0, cosAC = 0, cosBC = >> 0, nat = 16, ntyp = 4, ecutwfc = 30, ecutrho = 240, >> ?occupations = 'smearing', smearing='marzari-vanderbilt', degauss= 0.015, >> nspin=1 >> / >> &ELECTRONS >> >> ?conv_thr = 1.0D-8 >> ?diagonalization = 'david', ?mixing_beta = 0.7, startingpot = 'atomic', >> startingwfc = 'random', tqr = .true. >> / >> &IONS >> ?ion_dynamics = 'bfgs' >> / >> ATOMIC_SPECIES >> ?Li ?6.9410 ?Li.pbe-mt_fhi.UPF >> ?Fe ?55.847 ?Fe.pbe-mt_fhi.UPF >> ?Si ?28.085 ?Si.pbe-mt_fhi.UPF >> ?O ? 15.999 ?O.pbe-mt_fhi.UPF >> CELL_PARAMETERS alat >> >> ?1.000 ? 0.000 ? 0.000 >> ?0.000 ? 1.000 ? 0.000 >> ?0.000 ? 0.000 ? 1.000 >> >> ATOMIC_POSITIONS alat >> >> Li ?0.2498 ?0.3307 ?0.8023 >> Li ?0.2501 ?0.6693 ?0.3023 >> Li ?0.7498 ?0.6693 ?0.3023 >> Li ?0.7501 ?0.3307 ?0.8023 >> Fe ?0.5000 ?0.8261 ?0.7960 >> Fe ?0. ?0.1738 ?0.2960 >> Si ?0. ?0.8297 ?0.8112 >> Si ?0.5000 ?0.1702 ?0.3112 >> O ? 0.2145 ?0.6849 ?0.7013 >> O ? 0.2854 ?0.3150 ?0.2013 >> O ? 0.7145 ?0.3150 ?0.2013 >> O ? 0.7854 ?0.6849 ?0.7013 >> O ? 0. ?0.1231 ?0.7118 >> O ? 0.5000 ?0.8768 ?0.2118 >> O ? 0.5000 ?0.1794 ?0.6417 >> O ? 0. ?0.8205 ?0.1417 >> >> K_POINTS automatic >> 2 4 4 0 0 0 >> >> what wrong with my input??? >> anybody can correct it?? >> >> Best regard >> Ganjar Kurniawan >> Bandung Institute of Technology, Indonesia >> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > > >-- >Dr. Axel Kohlmeyer ?akohlmey at gmail.com ?http://goo.gl/1wk0 >International Centre for Theoretical Physics, Trieste. Italy. > >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://pwscf.org/mailman/listinfo/pw_forum > -- NANDHA KUMAR V. Research scholar, IISER, PUNE. ___ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131129/7994eb83/attachment.html
[Pw_forum] convergence is not achieved, please help!!!
Dear QE user... I`m trying to optimize geometry of Li2FeSiO4 structure using 'relax', but the result said that the " convergence NOT achieved after 100 iterations: stopping ". I have used the atomic position from the literature. here it is the input that i use &CONTROL ?calculation = 'relax', ?restart_mode = 'from_scratch', ?nstep = 50 ?outdir = '/home/ganjar/Li2FeSiO4/pmn21/normal/relax' ?pseudo_dir = '/share/apps/espresso-5.0.2/pseudo', ?prefix='files_lar' ?tprnfor = .true. ?tstress = .true. ?etot_conv_thr = 1.0D-4, forc_conv_thr = 1.0D-2 / &SYSTEM ibrav=0, a = 6.3219, b = 5.3935, c = 4.9939, cosAB = 0, cosAC = 0, cosBC = 0, nat = 16, ntyp = 4, ecutwfc = 30, ecutrho = 240, ?occupations = 'smearing', smearing='marzari-vanderbilt', degauss= 0.015, nspin=1 / &ELECTRONS ?conv_thr = 1.0D-8 ?diagonalization = 'david',? mixing_beta = 0.7, startingpot = 'atomic', startingwfc = 'random', tqr = .true. / &IONS ?ion_dynamics = 'bfgs' / ATOMIC_SPECIES ?Li? 6.9410? Li.pbe-mt_fhi.UPF ?Fe? 55.847? Fe.pbe-mt_fhi.UPF ?Si? 28.085? Si.pbe-mt_fhi.UPF ?O?? 15.999? O.pbe-mt_fhi.UPF CELL_PARAMETERS alat ? ?1.000?? 0.000?? 0.000 ?0.000?? 1.000?? 0.000 ?0.000?? 0.000?? 1.000 ATOMIC_POSITIONS alat Li? 0.2498? 0.3307? 0.8023 Li? 0.2501? 0.6693? 0.3023 Li? 0.7498? 0.6693? 0.3023 Li? 0.7501? 0.3307? 0.8023 Fe? 0.5000? 0.8261? 0.7960 Fe? 0.? 0.1738? 0.2960 Si? 0.? 0.8297? 0.8112 Si? 0.5000? 0.1702? 0.3112 O?? 0.2145? 0.6849? 0.7013 O?? 0.2854? 0.3150? 0.2013 O?? 0.7145? 0.3150? 0.2013 O?? 0.7854? 0.6849? 0.7013 O?? 0.? 0.1231? 0.7118 O?? 0.5000? 0.8768? 0.2118 O?? 0.5000? 0.1794? 0.6417 O?? 0.? 0.8205? 0.1417 K_POINTS automatic 2 4 4 0 0 0 what wrong with my input??? anybody can correct it?? Best regard Ganjar Kurniawan Bandung Institute of Technology, Indonesia -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131128/082135e6/attachment.html
